LAMMPS (18 Feb 2013)
# LJ test of msst shock dynamics

# Energy in eV, time in ps, distance in angstroms.
units		metal
boundary        p p p

atom_style	atomic
timestep        1e-03

lattice		fcc 5.3589
Lattice spacing in x,y,z = 5.3589 5.3589 5.3589

## Specify the box as a given number of unit cells.
region		box1 block 0 18 0 18 0 18 units lattice

## Instantiate the system.
create_box	1 box1
Created orthogonal box = (0 0 0) to (96.4602 96.4602 96.4602)
  1 by 1 by 1 MPI processor grid
create_atoms    1 region box1
Created 23328 atoms

mass		1 40.00

# Initial velocities correspond to around 300K.
velocity   all create 600.0 9999

pair_style	lj/cut  10
pair_coeff	1 1 0.01032 3.405

timestep 2e-3

# Equilibrate the system
fix	      2 all nve
thermo		10

run		100
Memory usage per processor = 17.232 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0          600   -1943.9014            0   -134.75058    992.06384 
      10    586.44651   -1917.3971            0   -149.11346      1306.17 
      20    539.94305    -1778.786            0   -150.72199    2492.7873 
      30    449.49509   -1506.4706            0   -151.12989    4667.6248 
      40    331.86049   -1151.7344            0   -151.09164     7379.764 
      50    258.27083    -929.8024            0   -151.05092     9103.558 
      60     256.1869   -923.58742            0    -151.1195    9252.9158 
      70    281.76061   -1000.7367            0    -151.1576    8739.2518 
      80    300.28534    -1056.589            0   -151.15321    8324.8812 
      90    305.83368   -1073.3097            0   -151.14426    8175.2478 
     100    304.06857   -1067.9843            0   -151.14112     8191.234 
Loop time of 3.41779 on 1 procs for 100 steps with 23328 atoms

Pair  time (%) = 3.27187 (95.7305)
Neigh time (%) = 0.0658 (1.92522)
Comm  time (%) = 0.0221024 (0.646685)
Outpt time (%) = 0.000823975 (0.0241084)
Other time (%) = 0.0571954 (1.67346)

Nlocal:    23328 ave 23328 max 23328 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    22235 ave 22235 max 22235 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    2.18372e+06 ave 2.18372e+06 max 2.18372e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2183715
Ave neighs/atom = 93.6092
Neighbor list builds = 1
Dangerous builds = 0
unfix		 2

# MSST fix
fix		msst all msst z 28.0 q 200 mu 3e2 tscale 0.01
MSST parameters:
  Shock in z direction
  Cell mass-like parameter qmass (units of mass^2/length^4) =  2.00000e+02
  Shock velocity =  2.80000e+01
  Artificial viscosity (units of mass/length/time) =  3.00000e+02
  Initial pressure calculated on first step
  Initial volume calculated on first step
  Initial energy calculated on first step

# this is needed to make etotal equal the MSST conserved quantity
fix_modify msst energy yes

variable dhug equal f_msst[1]
variable dray equal f_msst[2]
variable lgr_vel equal f_msst[3]
variable lgr_pos equal f_msst[4]

thermo_style custom step temp ke pe lx ly lz pxx pyy pzz etotal 	     v_dhug v_dray v_lgr_vel v_lgr_pos f_msst

#dump		id all atom 50 dump.msst

#dump		1 all image 25 image.*.jpg type type #		axes yes 0.8 0.02 view 60 -30
#dump_modify	1 pad 3

run	        100
Fix MSST v0 =  8.97521e+05
Fix MSST p0 =  8.10679e+03
Fix MSST e0 = to be -1.51141e+02
Fix MSST initial strain rate of -3.20112e-02 established by reducing temperature by factor of  1.00000e-02
Memory usage per processor = 17.2384 Mbytes
Step Temp KinEng PotEng Lx Ly Lz Pxx Pyy Pzz TotEng dhug dray lgr_vel lgr_pos msst 
     100    301.02788    907.67474   -1058.8159      96.4602      96.4602      96.4602    8242.1214    8202.9779    8095.8693   -151.14112    1.5203428   -10.919311            0            0    9.1684318 
     110    297.71411    897.68288   -1048.8859      96.4602      96.4602    96.399397    8347.6253    8303.7121    8220.7572   -151.20299     1.439058    28.652258  0.017649501  -0.55980494    5.7336721 
     120    295.64308    891.43821     -1042.72      96.4602      96.4602    96.340496    8431.6742    8379.2441    8331.5304   -151.28174    1.3655893    56.776734  0.034747125    -1.119263    2.3808018 
     130    296.02228     892.5816   -1043.9407      96.4602      96.4602    96.283468    8456.2492    8412.6368    8392.5853   -151.35912    1.2945465    37.811981   0.05130089   -1.6783851  -0.87840575 
     140    298.19024    899.11855   -1050.5482      96.4602      96.4602    96.228236    8430.5151    8415.6802    8414.2537   -151.42965    1.2243399    -18.01985  0.067333442   -2.2371818   -4.0330712 
     150    300.86421    907.18122   -1058.6966      96.4602      96.4602    96.174681    8399.4697    8396.2236    8420.9004   -151.51534    1.1598278     -86.5197  0.082879112   -2.7956634   -7.0824881 
     160    303.34119    914.64996   -1066.2388      96.4602      96.4602    96.122673    8388.3438    8360.5024     8428.751   -151.58881    1.0977647   -151.64553  0.097975827    -3.353839   -10.033902 
     170    304.87769    919.28288    -1070.961      96.4602      96.4602    96.072088    8408.8694    8333.4337    8449.5665   -151.67812     1.044322   -201.80899   0.11265931   -3.9117174   -12.897768 
     180       304.99    919.62151   -1071.3588      96.4602      96.4602    96.022824    8461.5542    8343.1436    8484.9824   -151.73733   0.99203387   -235.51793   0.12695926   -4.4693063   -15.685622 
     190     305.1148    919.99782   -1071.7807      96.4602      96.4602      95.9748    8498.7562    8371.4217    8514.4473   -151.78288   0.93937416   -273.43964    0.1408996   -5.0266132   -18.403999 
     200    306.45829     924.0488   -1075.8787      96.4602      96.4602    95.927931    8488.9509    8385.2408    8529.6443   -151.82991   0.88654815   -324.00777   0.15450451    -5.583645   -21.055149 
Loop time of 4.36974 on 1 procs for 100 steps with 23328 atoms

Pair  time (%) = 3.28512 (75.1789)
Neigh time (%) = 0.132638 (3.03538)
Comm  time (%) = 0.0216973 (0.496535)
Outpt time (%) = 0.0132208 (0.302553)
Other time (%) = 0.917059 (20.9866)

Nlocal:    23328 ave 23328 max 23328 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    22205 ave 22205 max 22205 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    2.18349e+06 ave 2.18349e+06 max 2.18349e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2183494
Ave neighs/atom = 93.5997
Neighbor list builds = 2
Dangerous builds = 0
